4-[2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]propanoylamino]-2-fluorobenzamide

C25H20ClF3N6O4 — CID 135204687

IUPAC4-[2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]propanoylamino]-2-fluorobenzamide
SMILESCOc1cn(C(C)C(=O)Nc2ccc(C(N)=O)c(F)c2)c(=O)cc1-c1cc(Cl)ccc1-n1cc(C(F)F)nn1
InChIInChI=1S/C25H20ClF3N6O4/c1-12(25(38)31-14-4-5-15(24(30)37)18(27)8-14)34-11-21(39-2)17(9-22(34)36)16-7-13(26)3-6-20(16)35-10-19(23(28)29)32-33-35/h3-12,23H,1-2H3,(H2,30,37)(H,31,38)
InChIKeyJVCAULOQATWKKF-UHFFFAOYSA-N
MW560.92 g/mol
LogP4.13
Rot. Bonds8

About 4-[2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]propanoylamino]-2-fluorobenzamide

4-[2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]propanoylamino]-2-fluorobenzamide (PubChem CID 135204687) has the molecular formula C25H20ClF3N6O4 and a molecular weight of 560.92 g/mol. Its IUPAC name is 4-[2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]propanoylamino]-2-fluorobenzamide.

Molecular Properties

Compound Name4-[2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]propanoylamino]-2-fluorobenzamide
PubChem CID135204687
Molecular FormulaC25H20ClF3N6O4
Molecular Weight560.92 g/mol
Exact Mass560.12
IUPAC Name4-[2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]propanoylamino]-2-fluorobenzamide
SMILESCOc1cn(C(C)C(=O)Nc2ccc(C(N)=O)c(F)c2)c(=O)cc1-c1cc(Cl)ccc1-n1cc(C(F)F)nn1
InChIInChI=1S/C25H20ClF3N6O4/c1-12(25(38)31-14-4-5-15(24(30)37)18(27)8-14)34-11-21(39-2)17(9-22(34)36)16-7-13(26)3-6-20(16)35-10-19(23(28)29)32-33-35/h3-12,23H,1-2H3,(H2,30,37)(H,31,38)
InChIKeyJVCAULOQATWKKF-UHFFFAOYSA-N
XLogP4.13
TPSA134.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.92
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]propanoylamino]-2-fluorobenzamide?
The IUPAC name of 4-[2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]propanoylamino]-2-fluorobenzamide (CID 135204687) is 4-[2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]propanoylamino]-2-fluorobenzamide.
What is the SMILES notation for 4-[2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]propanoylamino]-2-fluorobenzamide?
The canonical SMILES for 4-[2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]propanoylamino]-2-fluorobenzamide is COc1cn(C(C)C(=O)Nc2ccc(C(N)=O)c(F)c2)c(=O)cc1-c1cc(Cl)ccc1-n1cc(C(F)F)nn1.
What is the InChIKey of 4-[2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]propanoylamino]-2-fluorobenzamide?
The InChIKey is JVCAULOQATWKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF3N6O4/c1-12(25(38)31-14-4-5-15(24(30)37)18(27)8-14)34-11-21(39-2)17(9-22(34)36)16-7-13(26)3-6-20(16)35-10-19(23(28)29)32-33-35/h3-12,23H,1-2H3,(H2,30,37)(H,31,38).
What are the key properties of 4-[2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]propanoylamino]-2-fluorobenzamide?
4-[2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]propanoylamino]-2-fluorobenzamide has a molecular weight of 560.92 g/mol, XLogP of 4.13, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[5-chloro-2-[4-(difluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]propanoylamino]-2-fluorobenzamide is sourced from PubChem (CID 135204687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).